Ligand |
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| Ligand Name: L-citrulline | ||
| Canonical SMILES: N[C@@H](CCCNC(N)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 | ||
| HET Code: CIR | PubChem: 9750 | |
| DrugBank: DB00155 | ChEMBL: CHEMBL444814 | |
| Molecular Formula: C6H13N3O3 | Mol. Weight: 175.09569 | logP: -1.1532 |
| HBD: 4 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 118.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 398 | A | 3.18 | 14.75 | Carbamide |  |
Binding Affinity |
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